3-[1-(3-hydroperoxyperoxyperoxyperoxyperoxyperoxypropyl)indol-3-yl]-4-indol-1-ylpyrrole-2,5-dione;1-indol-1-ylpropan-2-one;bis(methyl 2-(1-butylindol-3-yl)-2-oxoacetate);methyl 2-(3H-inden-1-yl)-2-oxoacetate

C76H74N6O24 — CID 158865455

IUPAC3-[1-(3-hydroperoxyperoxyperoxyperoxyperoxyperoxypropyl)indol-3-yl]-4-indol-1-ylpyrrole-2,5-dione;1-indol-1-ylpropan-2-one;bis(methyl 2-(1-butylindol-3-yl)-2-oxoacetate);methyl 2-(3H-inden-1-yl)-2-oxoacetate
SMILESCC(=O)Cn1ccc2ccccc21.CCCCn1cc(C(=O)C(=O)OC)c2ccccc21.CCCCn1cc(C(=O)C(=O)OC)c2ccccc21.COC(=O)C(=O)C1=CCc2ccccc21.O=C1NC(=O)C(n2ccc3ccccc32)=C1c1cn(CCCOOOOOOOOOOOO)c2ccccc12
InChIInChI=1S/C23H19N3O14.2C15H17NO3.C12H10O3.C11H11NO/c27-22-20(21(23(28)24-22)26-12-10-15-6-1-3-8-18(15)26)17-14-25(19-9-4-2-7-16(17)19)11-5-13-30-32-34-36-38-40-39-37-35-33-31-29;2*1-3-4-9-16-10-12(14(17)15(18)19-2)11-7-5-6-8-13(11)16;1-15-12(14)11(13)10-7-6-8-4-2-3-5-9(8)10;1-9(13)8-12-7-6-10-4-2-3-5-11(10)12/h1-4,6-10,12,14,29H,5,11,13H2,(H,24,27,28);2*5-8,10H,3-4,9H2,1-2H3;2-5,7H,6H2,1H3;2-7H,8H2,1H3
InChIKeyJBEDFHUUWFYLJD-UHFFFAOYSA-N
MW1455.45 g/mol
LogP12.01
Rot. Bonds30

About 3-[1-(3-hydroperoxyperoxyperoxyperoxyperoxyperoxypropyl)indol-3-yl]-4-indol-1-ylpyrrole-2,5-dione;1-indol-1-ylpropan-2-one;bis(methyl 2-(1-butylindol-3-yl)-2-oxoacetate);methyl 2-(3H-inden-1-yl)-2-oxoacetate

3-[1-(3-hydroperoxyperoxyperoxyperoxyperoxyperoxypropyl)indol-3-yl]-4-indol-1-ylpyrrole-2,5-dione;1-indol-1-ylpropan-2-one;bis(methyl 2-(1-butylindol-3-yl)-2-oxoacetate);methyl 2-(3H-inden-1-yl)-2-oxoacetate (PubChem CID 158865455) has the molecular formula C76H74N6O24 and a molecular weight of 1455.45 g/mol. Its IUPAC name is 3-[1-(3-hydroperoxyperoxyperoxyperoxyperoxyperoxypropyl)indol-3-yl]-4-indol-1-ylpyrrole-2,5-dione;1-indol-1-ylpropan-2-one;bis(methyl 2-(1-butylindol-3-yl)-2-oxoacetate);methyl 2-(3H-inden-1-yl)-2-oxoacetate.

Molecular Properties

Compound Name3-[1-(3-hydroperoxyperoxyperoxyperoxyperoxyperoxypropyl)indol-3-yl]-4-indol-1-ylpyrrole-2,5-dione;1-indol-1-ylpropan-2-one;bis(methyl 2-(1-butylindol-3-yl)-2-oxoacetate);methyl 2-(3H-inden-1-yl)-2-oxoacetate
PubChem CID158865455
Molecular FormulaC76H74N6O24
Molecular Weight1455.45 g/mol
Exact Mass1454.48
IUPAC Name3-[1-(3-hydroperoxyperoxyperoxyperoxyperoxyperoxypropyl)indol-3-yl]-4-indol-1-ylpyrrole-2,5-dione;1-indol-1-ylpropan-2-one;bis(methyl 2-(1-butylindol-3-yl)-2-oxoacetate);methyl 2-(3H-inden-1-yl)-2-oxoacetate
SMILESCC(=O)Cn1ccc2ccccc21.CCCCn1cc(C(=O)C(=O)OC)c2ccccc21.CCCCn1cc(C(=O)C(=O)OC)c2ccccc21.COC(=O)C(=O)C1=CCc2ccccc21.O=C1NC(=O)C(n2ccc3ccccc32)=C1c1cn(CCCOOOOOOOOOOOO)c2ccccc12
InChIInChI=1S/C23H19N3O14.2C15H17NO3.C12H10O3.C11H11NO/c27-22-20(21(23(28)24-22)26-12-10-15-6-1-3-8-18(15)26)17-14-25(19-9-4-2-7-16(17)19)11-5-13-30-32-34-36-38-40-39-37-35-33-31-29;2*1-3-4-9-16-10-12(14(17)15(18)19-2)11-7-5-6-8-13(11)16;1-15-12(14)11(13)10-7-6-8-4-2-3-5-9(8)10;1-9(13)8-12-7-6-10-4-2-3-5-11(10)12/h1-4,6-10,12,14,29H,5,11,13H2,(H,24,27,28);2*5-8,10H,3-4,9H2,1-2H3;2-5,7H,6H2,1H3;2-7H,8H2,1H3
InChIKeyJBEDFHUUWFYLJD-UHFFFAOYSA-N
XLogP12.01
TPSA339.76 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds30
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001455.45
LogP ≤ 512.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroperoxyperoxyperoxyperoxyperoxyperoxypropyl)indol-3-yl]-4-indol-1-ylpyrrole-2,5-dione;1-indol-1-ylpropan-2-one;bis(methyl 2-(1-butylindol-3-yl)-2-oxoacetate);methyl 2-(3H-inden-1-yl)-2-oxoacetate?
The IUPAC name of 3-[1-(3-hydroperoxyperoxyperoxyperoxyperoxyperoxypropyl)indol-3-yl]-4-indol-1-ylpyrrole-2,5-dione;1-indol-1-ylpropan-2-one;bis(methyl 2-(1-butylindol-3-yl)-2-oxoacetate);methyl 2-(3H-inden-1-yl)-2-oxoacetate (CID 158865455) is 3-[1-(3-hydroperoxyperoxyperoxyperoxyperoxyperoxypropyl)indol-3-yl]-4-indol-1-ylpyrrole-2,5-dione;1-indol-1-ylpropan-2-one;bis(methyl 2-(1-butylindol-3-yl)-2-oxoacetate);methyl 2-(3H-inden-1-yl)-2-oxoacetate.
What is the SMILES notation for 3-[1-(3-hydroperoxyperoxyperoxyperoxyperoxyperoxypropyl)indol-3-yl]-4-indol-1-ylpyrrole-2,5-dione;1-indol-1-ylpropan-2-one;bis(methyl 2-(1-butylindol-3-yl)-2-oxoacetate);methyl 2-(3H-inden-1-yl)-2-oxoacetate?
The canonical SMILES for 3-[1-(3-hydroperoxyperoxyperoxyperoxyperoxyperoxypropyl)indol-3-yl]-4-indol-1-ylpyrrole-2,5-dione;1-indol-1-ylpropan-2-one;bis(methyl 2-(1-butylindol-3-yl)-2-oxoacetate);methyl 2-(3H-inden-1-yl)-2-oxoacetate is CC(=O)Cn1ccc2ccccc21.CCCCn1cc(C(=O)C(=O)OC)c2ccccc21.CCCCn1cc(C(=O)C(=O)OC)c2ccccc21.COC(=O)C(=O)C1=CCc2ccccc21.O=C1NC(=O)C(n2ccc3ccccc32)=C1c1cn(CCCOOOOOOOOOOOO)c2ccccc12.
What is the InChIKey of 3-[1-(3-hydroperoxyperoxyperoxyperoxyperoxyperoxypropyl)indol-3-yl]-4-indol-1-ylpyrrole-2,5-dione;1-indol-1-ylpropan-2-one;bis(methyl 2-(1-butylindol-3-yl)-2-oxoacetate);methyl 2-(3H-inden-1-yl)-2-oxoacetate?
The InChIKey is JBEDFHUUWFYLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O14.2C15H17NO3.C12H10O3.C11H11NO/c27-22-20(21(23(28)24-22)26-12-10-15-6-1-3-8-18(15)26)17-14-25(19-9-4-2-7-16(17)19)11-5-13-30-32-34-36-38-40-39-37-35-33-31-29;2*1-3-4-9-16-10-12(14(17)15(18)19-2)11-7-5-6-8-13(11)16;1-15-12(14)11(13)10-7-6-8-4-2-3-5-9(8)10;1-9(13)8-12-7-6-10-4-2-3-5-11(10)12/h1-4,6-10,12,14,29H,5,11,13H2,(H,24,27,28);2*5-8,10H,3-4,9H2,1-2H3;2-5,7H,6H2,1H3;2-7H,8H2,1H3.
What are the key properties of 3-[1-(3-hydroperoxyperoxyperoxyperoxyperoxyperoxypropyl)indol-3-yl]-4-indol-1-ylpyrrole-2,5-dione;1-indol-1-ylpropan-2-one;bis(methyl 2-(1-butylindol-3-yl)-2-oxoacetate);methyl 2-(3H-inden-1-yl)-2-oxoacetate?
3-[1-(3-hydroperoxyperoxyperoxyperoxyperoxyperoxypropyl)indol-3-yl]-4-indol-1-ylpyrrole-2,5-dione;1-indol-1-ylpropan-2-one;bis(methyl 2-(1-butylindol-3-yl)-2-oxoacetate);methyl 2-(3H-inden-1-yl)-2-oxoacetate has a molecular weight of 1455.45 g/mol, XLogP of 12.01, 30 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroperoxyperoxyperoxyperoxyperoxyperoxypropyl)indol-3-yl]-4-indol-1-ylpyrrole-2,5-dione;1-indol-1-ylpropan-2-one;bis(methyl 2-(1-butylindol-3-yl)-2-oxoacetate);methyl 2-(3H-inden-1-yl)-2-oxoacetate is sourced from PubChem (CID 158865455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).